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{
"id": "jvasp-25722",
"created_at": "2022-09-04T14:37:50.084379Z",
"updated_at": "2022-09-04T14:37:50.084390Z",
"structure_string": "K4 Sn2 Au4 S8\n1.0\n7.265704 -0.074557 -0.017080\n3.024454 7.640471 -0.002826\n1.199169 2.596330 8.764951\nK Sn Au S\n4 2 4 8\ndirect\n0.777077 0.819395 0.424252 K\n0.222922 0.180605 0.575748 K\n0.027101 0.258747 0.080365 K\n0.972898 0.741252 0.919634 K\n0.627088 0.274162 0.807594 Sn\n0.372911 0.725837 0.192406 Sn\n0.742272 0.330678 0.420582 Au\n0.473248 0.276161 0.173248 Au\n0.526752 0.723839 0.826751 Au\n0.257727 0.669322 0.579417 Au\n0.232415 0.916873 0.366418 S\n0.728571 0.587667 0.220270 S\n0.767585 0.083126 0.633582 S\n0.283374 0.928686 0.934079 S\n0.213172 0.494658 0.254014 S\n0.271429 0.412333 0.779730 S\n0.716625 0.071314 0.065921 S\n0.786828 0.505342 0.745985 S\n",
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{
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"created_at": "2022-09-04T14:37:07.631024Z",
"updated_at": "2022-09-04T14:37:07.631043Z",
"structure_string": "K2 Sn1 As2 S6\n1.0\n3.377262 -5.849589 -0.000000\n3.377262 5.849589 0.000000\n0.000000 0.000000 7.195817\nK Sn As S\n2 1 2 6\ndirect\n0.333333 0.666667 0.403533 K\n0.666667 0.333333 0.596467 K\n0.000000 0.000000 0.000000 Sn\n0.333333 0.666667 0.935181 As\n0.666667 0.333333 0.064819 As\n0.105096 0.767021 0.772505 S\n0.338075 0.105096 0.227495 S\n0.894903 0.232978 0.227495 S\n0.767021 0.661924 0.227495 S\n0.232979 0.338075 0.772505 S\n0.661924 0.894903 0.772505 S\n",
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{
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"created_at": "2022-09-04T14:38:12.725511Z",
"updated_at": "2022-09-04T14:38:12.725538Z",
"structure_string": "K2 Sm2 Pd2 O6\n1.0\n3.933072 0.000000 0.000000\n-1.966536 6.387529 -1.662655\n0.000000 0.003629 7.361581\nK Sm Pd O\n2 2 2 6\ndirect\n0.355626 0.711252 0.436078 K\n0.644373 0.288748 0.563922 K\n0.350334 0.700671 0.922331 Sm\n0.649665 0.299329 0.077670 Sm\n0.006891 0.013782 0.770961 Pd\n0.993108 0.986219 0.229040 Pd\n0.830094 0.660191 0.133613 O\n0.847027 0.694056 0.722111 O\n0.169904 0.339809 0.866387 O\n0.493714 0.987430 0.190295 O\n0.506285 0.012571 0.809705 O\n0.152972 0.305944 0.277890 O\n",
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{
"id": "jvasp-98466",
"created_at": "2022-09-04T14:36:20.009551Z",
"updated_at": "2022-09-04T14:36:20.009570Z",
"structure_string": "K6 Sm2 P4 O16\n1.0\n5.645358 0.000000 0.000000\n0.000000 7.392253 -0.103147\n0.000000 0.013352 9.502261\nK Sm P O\n6 2 4 16\ndirect\n0.250000 0.800324 0.917787 K\n0.750000 0.199676 0.082213 K\n0.750000 0.634596 0.408255 K\n0.250000 0.365403 0.591745 K\n0.750000 0.493047 0.808845 K\n0.250000 0.506953 0.191155 K\n0.750000 0.993148 0.708625 Sm\n0.250000 0.006851 0.291375 Sm\n0.250000 0.806048 0.574258 P\n0.250000 0.234785 0.912597 P\n0.750000 0.765214 0.087403 P\n0.750000 0.193951 0.425741 P\n0.025872 0.154781 0.838394 O\n0.250000 0.441430 0.898974 O\n0.750000 0.558569 0.101025 O\n0.474925 0.749277 0.657392 O\n0.974925 0.250723 0.342608 O\n0.525075 0.250723 0.342608 O\n0.025075 0.749277 0.657392 O\n0.250000 0.013305 0.550471 O\n0.750000 0.986695 0.449528 O\n0.250000 0.715112 0.425163 O\n0.750000 0.284887 0.574837 O\n0.525872 0.845218 0.161605 O\n0.974128 0.845218 0.161605 O\n0.474128 0.154781 0.838394 O\n0.250000 0.176196 0.069487 O\n0.750000 0.823803 0.930513 O\n",
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{
"id": "jvasp-22906",
"created_at": "2022-09-04T14:38:18.721254Z",
"updated_at": "2022-09-04T14:38:18.721264Z",
"structure_string": "K2 Sm2 P8 O24\n1.0\n7.174526 0.016914 -1.394145\n-3.435952 6.298281 -1.394145\n0.003951 0.006675 10.582167\nK Sm P O\n2 2 8 24\ndirect\n0.681024 0.318976 0.750001 K\n0.318976 0.681024 0.250001 K\n0.380647 0.619354 0.750001 Sm\n0.619354 0.380646 0.250000 Sm\n0.804659 0.763100 0.064384 P\n0.763101 0.804659 0.564384 P\n0.195341 0.236900 0.935617 P\n0.866741 0.214486 0.501549 P\n0.133260 0.785514 0.498452 P\n0.214486 0.866740 0.001549 P\n0.236899 0.195341 0.435617 P\n0.785514 0.133259 -0.001548 P\n0.324767 0.804260 0.594252 O\n0.416857 0.007547 0.114822 O\n0.992453 0.583143 0.385179 O\n0.583143 0.992453 0.885179 O\n0.007548 0.416857 0.614822 O\n0.195741 0.675234 0.905750 O\n0.141512 -0.008266 0.912547 O\n0.339635 0.363991 0.076835 O\n0.008267 0.858488 0.587454 O\n0.858488 0.008266 0.087454 O\n-0.008267 0.141512 0.412547 O\n0.965234 0.219009 0.923981 O\n0.780991 0.034766 0.576021 O\n0.034767 0.780991 0.076021 O\n0.675234 0.195740 0.405749 O\n0.219009 0.965234 0.423981 O\n0.702627 0.745702 0.683074 O\n0.745703 0.702626 0.183073 O\n0.297373 0.254298 0.316928 O\n0.363992 0.339635 0.576835 O\n0.660366 0.636009 0.923166 O\n0.636009 0.660365 0.423166 O\n0.254298 0.297374 0.816928 O\n0.804260 0.324766 0.094252 O\n",
"nsites": 36,
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"volume": 478.92662301912196,
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"formula_full": "K2 Sm2 P8 O24",
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{
"id": "jvasp-10794",
"created_at": "2022-09-04T14:38:06.345668Z",
"updated_at": "2022-09-04T14:38:06.345689Z",
"structure_string": "K2 Sm2 Ge2 Se8\n1.0\n0.000000 6.837302 -0.002813\n7.038197 0.000000 0.000000\n0.000000 -2.751662 -8.439439\nK Sm Ge Se\n2 2 2 8\ndirect\n0.750553 0.707235 0.060823 K\n0.249447 0.207235 0.939177 K\n0.269192 0.204455 0.446576 Sm\n0.730808 0.704455 0.553424 Sm\n0.718987 0.237092 0.319629 Ge\n0.281013 0.737092 0.680371 Ge\n0.538307 0.980164 0.730009 Se\n0.461693 0.480164 0.269991 Se\n0.492365 0.460346 0.714887 Se\n0.921323 0.242691 0.148483 Se\n0.078677 0.742691 0.851516 Se\n0.066903 0.803908 0.417624 Se\n0.933097 0.303908 0.582376 Se\n0.507635 0.960346 0.285113 Se\n",
"nsites": 14,
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],
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"density_atomic": 0.03446751888854312,
"volume": 406.17951194199685,
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"formula_full": "K2 Sm2 Ge2 Se8",
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{
"id": "jvasp-108851",
"created_at": "2022-09-04T14:38:11.916877Z",
"updated_at": "2022-09-04T14:38:11.916904Z",
"structure_string": "K2 Sm1 Cu1 Cl6\n1.0\n6.328170 -0.000000 3.653571\n2.109390 5.966256 3.653571\n-0.000000 -0.000000 7.307142\nK Sm Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Cu\n0.741840 0.258160 0.258160 Cl\n0.258160 0.258160 0.741839 Cl\n0.258160 0.741840 0.741839 Cl\n0.258160 0.741840 0.258160 Cl\n0.741840 0.258160 0.741839 Cl\n0.741840 0.741840 0.258160 Cl\n",
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"volume": 275.8846699441935,
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"formula_full": "K2 Sm1 Cu1 Cl6",
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{
"id": "jvasp-88687",
"created_at": "2022-09-04T14:35:44.888896Z",
"updated_at": "2022-09-04T14:35:44.888920Z",
"structure_string": "K12 Sm4 B8 O24\n1.0\n7.146667 -0.000000 0.000000\n-0.000000 9.009954 0.000000\n0.000000 0.000000 11.150036\nK Sm B O\n12 4 8 24\ndirect\n0.504510 0.302728 0.597933 K\n0.495490 0.197272 0.097933 K\n0.004510 0.197272 0.097933 K\n0.504510 0.802728 0.902067 K\n0.750000 0.938089 0.633597 K\n0.995490 0.802728 0.902067 K\n0.995490 0.302728 0.597933 K\n0.004510 0.697272 0.402067 K\n0.750000 0.438089 0.866404 K\n0.250000 0.561910 0.133597 K\n0.250000 0.061910 0.366403 K\n0.495490 0.697272 0.402067 K\n0.250000 0.128190 0.830580 Sm\n0.750000 0.371810 0.330580 Sm\n0.750000 0.871809 0.169420 Sm\n0.250000 0.628190 0.669420 Sm\n0.750000 0.091045 0.883778 B\n0.750000 0.559695 0.123680 B\n0.250000 0.908954 0.116222 B\n0.750000 0.059695 0.376320 B\n0.250000 0.440305 0.876320 B\n0.750000 0.591045 0.616222 B\n0.250000 0.940305 0.623681 B\n0.250000 0.408954 0.383778 B\n0.080998 0.369272 0.329978 O\n0.919003 0.130728 0.829978 O\n0.750000 0.618532 0.241086 O\n0.250000 0.840529 0.530508 O\n0.919003 0.630728 0.670022 O\n0.750000 0.907798 0.387380 O\n0.250000 0.381467 0.758914 O\n0.250000 0.881467 0.741086 O\n0.250000 0.092201 0.612620 O\n0.419003 0.869272 0.170022 O\n0.750000 0.407798 0.112620 O\n0.250000 0.340529 0.969493 O\n0.080998 0.869272 0.170022 O\n0.750000 0.509510 0.509947 O\n0.250000 0.490489 0.490053 O\n0.750000 0.009511 0.990054 O\n0.419003 0.369272 0.329978 O\n0.750000 0.159470 0.469493 O\n0.250000 0.592201 0.887381 O\n0.580998 0.630728 0.670022 O\n0.750000 0.659470 0.030508 O\n0.580998 0.130728 0.829978 O\n0.250000 0.990489 0.009947 O\n0.750000 0.118533 0.258914 O\n",
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{
"id": "jvasp-57085",
"created_at": "2022-09-04T14:37:50.330133Z",
"updated_at": "2022-09-04T14:37:50.330157Z",
"structure_string": "K6 Sm2 As4 S16\n1.0\n8.563874 -0.028495 -1.909946\n-4.935904 8.382286 -3.109388\n0.024184 -0.059988 10.690142\nK Sm As S\n6 2 4 16\ndirect\n0.254219 0.004219 0.008435 K\n0.486312 0.736311 0.472620 K\n0.500000 0.500000 -0.000000 K\n0.513688 0.263689 0.527379 K\n0.745781 0.995781 0.991564 K\n0.000000 0.500000 0.000000 K\n0.993154 0.243154 0.486308 Sm\n0.006846 0.756846 0.513691 Sm\n0.006210 0.901464 0.241903 As\n0.264305 0.659562 0.758095 As\n0.735695 0.340437 0.241904 As\n0.993790 0.098535 0.758096 As\n0.120100 0.247846 0.986194 S\n0.633906 0.261652 0.013806 S\n0.789354 0.142627 0.648958 S\n0.191697 0.127183 0.655805 S\n0.035894 0.471377 0.344196 S\n0.640395 0.493667 0.351047 S\n0.808303 0.872817 0.344194 S\n0.138475 0.155456 0.284269 S\n0.210645 0.857373 0.351041 S\n0.354206 0.871191 0.715731 S\n0.879899 0.752154 0.013805 S\n0.359604 0.506333 0.648953 S\n0.645794 0.128809 0.284268 S\n0.366094 0.738348 0.986193 S\n0.964106 0.528622 0.655803 S\n0.861525 0.844544 0.715730 S\n",
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{
"id": "jvasp-25807",
"created_at": "2022-09-04T14:37:41.146369Z",
"updated_at": "2022-09-04T14:37:41.146394Z",
"structure_string": "K4 Si6 Sn2 O18\n1.0\n7.646649 -0.010646 0.925681\n0.819106 7.602659 0.925681\n-0.011871 -0.010646 7.702466\nK Si Sn O\n4 6 2 18\ndirect\n0.780183 0.220971 0.992097 K\n0.499867 0.499866 0.499866 K\n0.992098 0.780183 0.220972 K\n0.220973 0.992097 0.780183 K\n0.451908 0.540792 0.020203 Si\n0.106258 0.513404 0.890934 Si\n0.513405 0.890933 0.106258 Si\n0.540792 0.020202 0.451908 Si\n0.020203 0.451908 0.540792 Si\n0.890934 0.106257 0.513404 Si\n0.745230 0.745229 0.745230 Sn\n0.223518 0.223518 0.223518 Sn\n-0.005283 0.109056 0.315904 O\n0.157282 0.494867 0.677590 O\n0.848008 0.596246 0.540382 O\n0.256558 0.621062 0.956056 O\n0.124742 0.448043 0.345140 O\n0.540382 0.848007 0.596247 O\n0.621063 0.956056 0.256557 O\n0.922439 0.920771 0.635073 O\n0.635074 0.922438 0.920772 O\n0.109057 0.315904 -0.005283 O\n0.448043 0.345140 0.124742 O\n0.677590 0.157281 0.494868 O\n0.596248 0.540381 0.848008 O\n0.494868 0.677590 0.157281 O\n0.345140 0.124741 0.448043 O\n0.315904 -0.005283 0.109056 O\n0.920773 0.635072 0.922439 O\n0.956056 0.256557 0.621063 O\n",
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{
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"created_at": "2022-09-04T14:36:02.397288Z",
"updated_at": "2022-09-04T14:36:02.397313Z",
"structure_string": "K8 Si8 Sb8 O40\n1.0\n6.522980 0.000000 0.000000\n0.000000 10.746569 0.000000\n0.000000 0.000000 13.123108\nK Si Sb O\n8 8 8 40\ndirect\n0.804066 0.062139 0.607414 K\n0.304066 0.562139 0.892587 K\n0.695934 0.062139 0.107414 K\n0.774269 0.307917 0.382074 K\n0.274269 0.807917 0.117927 K\n0.725730 0.307917 0.882074 K\n0.225731 0.807917 0.617927 K\n0.195934 0.562139 0.392587 K\n0.004086 0.001341 0.318641 Si\n0.824815 0.750722 0.000510 Si\n0.324816 0.250722 0.499491 Si\n0.675184 0.750722 0.500510 Si\n0.175184 0.250722 -0.000510 Si\n0.504086 0.501341 0.181359 Si\n0.495914 0.001341 0.818641 Si\n0.995914 0.501341 0.681359 Si\n0.500811 0.001332 0.381830 Sb\n0.753739 0.749599 0.252895 Sb\n0.246261 0.249599 0.747105 Sb\n0.746261 0.749599 0.752895 Sb\n0.253739 0.249599 0.247105 Sb\n0.000811 0.501332 0.118170 Sb\n-0.000811 0.001332 0.881830 Sb\n0.499189 0.501332 0.618170 Sb\n0.198710 0.973516 0.393982 O\n0.325558 0.232300 0.098364 O\n0.825558 0.732300 0.401636 O\n0.174442 0.232300 0.598364 O\n0.681318 0.766519 0.102427 O\n0.318682 0.266519 0.897573 O\n0.818682 0.766519 0.602427 O\n0.181318 0.266519 0.397573 O\n0.530429 0.874821 0.272481 O\n0.533536 0.877422 0.492487 O\n0.469571 0.374821 0.727519 O\n0.969571 0.874821 0.772481 O\n0.030429 0.374821 0.227519 O\n0.482446 0.131897 0.274321 O\n0.517554 0.631897 0.725679 O\n0.017554 0.131897 0.774321 O\n0.982446 0.631897 0.225679 O\n0.957907 0.886203 0.239292 O\n0.042093 0.386203 0.760708 O\n0.542093 0.886203 0.739292 O\n0.457907 0.386203 0.260708 O\n0.042805 0.117228 0.238478 O\n0.957195 0.617228 0.761522 O\n0.033536 0.377422 0.007513 O\n0.457195 0.117228 0.738478 O\n0.542805 0.617228 0.261522 O\n0.801290 0.473516 0.606018 O\n0.301290 0.973516 0.893982 O\n0.698710 0.473516 0.106018 O\n0.806919 0.033186 0.391804 O\n0.193081 0.533186 0.608197 O\n0.693081 0.033186 0.891804 O\n0.306919 0.533186 0.108196 O\n0.487678 0.134858 0.488235 O\n0.512322 0.634858 0.511765 O\n0.012322 0.134858 0.988235 O\n0.987678 0.634858 0.011765 O\n0.466464 0.377422 0.507513 O\n0.674442 0.732300 0.901636 O\n0.966464 0.877422 0.992487 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Si",
"Sb",
"O"
],
"chemical_system": "K-O-Sb-Si",
"density": 3.883677826125578,
"density_atomic": 0.06957086330821191,
"volume": 919.9253388084039,
"volume_molar": 8.65612481092953,
"formula_full": "K8 Si8 Sb8 O40",
"formula_reduced": "KSiSbO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.0306375249999995,
"spacegroup": 33
},
{
"id": "jvasp-85658",
"created_at": "2022-09-04T14:36:10.065601Z",
"updated_at": "2022-09-04T14:36:10.065628Z",
"structure_string": "K2 Si2 Pb2 O1\n1.0\n5.518207 -0.003523 0.000000\n-2.762154 4.784192 0.000000\n0.000000 0.000000 6.744893\nK Si Pb O\n2 2 2 1\ndirect\n0.666476 0.333238 0.500000 K\n0.333525 0.666762 0.500000 K\n0.000000 0.000000 0.764672 Si\n0.000000 0.000000 0.235327 Si\n0.666350 0.333176 0.000000 Pb\n0.333651 0.666825 0.000000 Pb\n0.000000 0.000000 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"K",
"Si",
"Pb",
"O"
],
"chemical_system": "K-O-Pb-Si",
"density": 5.268619890059996,
"density_atomic": 0.039325703201301,
"volume": 178.00063139795097,
"volume_molar": 15.313497966390518,
"formula_full": "K2 Si2 Pb2 O1",
"formula_reduced": "K2Si2Pb2O",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 1.155749762857143,
"spacegroup": 191
}
]
}